[7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium

C36H38N3O3+ — CID 54413163

IUPAC[7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium
SMILESCCCCc1ccc2c(c1)C(c1ccccc1C(=O)OC)c1ccc([N+](CC)(CC)Nc3ccc(C#N)cc3)cc1O2
InChIInChI=1S/C36H38N3O3/c1-5-8-11-25-16-21-33-32(22-25)35(29-12-9-10-13-30(29)36(40)41-4)31-20-19-28(23-34(31)42-33)39(6-2,7-3)38-27-17-14-26(24-37)15-18-27/h9-10,12-23,35,38H,5-8,11H2,1-4H3/q+1
InChIKeyTVDJJTGKMPTIJD-UHFFFAOYSA-N
MW560.72 g/mol
LogP8.35
Rot. Bonds10

About [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium

[7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium (PubChem CID 54413163) has the molecular formula C36H38N3O3+ and a molecular weight of 560.72 g/mol. Its IUPAC name is [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium.

Molecular Properties

Compound Name[7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium
PubChem CID54413163
Molecular FormulaC36H38N3O3+
Molecular Weight560.72 g/mol
Exact Mass560.29
IUPAC Name[7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium
SMILESCCCCc1ccc2c(c1)C(c1ccccc1C(=O)OC)c1ccc([N+](CC)(CC)Nc3ccc(C#N)cc3)cc1O2
InChIInChI=1S/C36H38N3O3/c1-5-8-11-25-16-21-33-32(22-25)35(29-12-9-10-13-30(29)36(40)41-4)31-20-19-28(23-34(31)42-33)39(6-2,7-3)38-27-17-14-26(24-37)15-18-27/h9-10,12-23,35,38H,5-8,11H2,1-4H3/q+1
InChIKeyTVDJJTGKMPTIJD-UHFFFAOYSA-N
XLogP8.35
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium?
The IUPAC name of [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium (CID 54413163) is [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium.
What is the SMILES notation for [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium?
The canonical SMILES for [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium is CCCCc1ccc2c(c1)C(c1ccccc1C(=O)OC)c1ccc([N+](CC)(CC)Nc3ccc(C#N)cc3)cc1O2.
What is the InChIKey of [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium?
The InChIKey is TVDJJTGKMPTIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N3O3/c1-5-8-11-25-16-21-33-32(22-25)35(29-12-9-10-13-30(29)36(40)41-4)31-20-19-28(23-34(31)42-33)39(6-2,7-3)38-27-17-14-26(24-37)15-18-27/h9-10,12-23,35,38H,5-8,11H2,1-4H3/q+1.
What are the key properties of [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium?
[7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium has a molecular weight of 560.72 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium is sourced from PubChem (CID 54413163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).